benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

C19H16O4 — CID 155539363

IUPACbenzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1ccccc1
InChIInChI=1S/C19H16O4/c20-19(21-13-16-7-2-1-3-8-16)9-5-4-6-15-10-11-17-18(12-15)23-14-22-17/h1-12H,13-14H2/b6-4+,9-5+
InChIKeyHMGGLRRJVAZNKZ-REZHQCRGSA-N
MW308.33 g/mol
LogP3.73
Rot. Bonds5

About benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (PubChem CID 155539363) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Namebenzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
PubChem CID155539363
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Namebenzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1ccccc1
InChIInChI=1S/C19H16O4/c20-19(21-13-16-7-2-1-3-8-16)9-5-4-6-15-10-11-17-18(12-15)23-14-22-17/h1-12H,13-14H2/b6-4+,9-5+
InChIKeyHMGGLRRJVAZNKZ-REZHQCRGSA-N
XLogP3.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The IUPAC name of benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (CID 155539363) is benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.
What is the SMILES notation for benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The canonical SMILES for benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1ccccc1.
What is the InChIKey of benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The InChIKey is HMGGLRRJVAZNKZ-REZHQCRGSA-N. The full InChI is InChI=1S/C19H16O4/c20-19(21-13-16-7-2-1-3-8-16)9-5-4-6-15-10-11-17-18(12-15)23-14-22-17/h1-12H,13-14H2/b6-4+,9-5+.
What are the key properties of benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate has a molecular weight of 308.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 155539363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).